2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine

C16H22N6O2 — CID 166629084

IUPAC2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine
SMILESCc1cc(NC2CCC([N+](=O)[O-])CC2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C16H22N6O2/c1-10-9-15(18-13-4-6-14(7-5-13)22(23)24)19-16(17-10)21-12(3)8-11(2)20-21/h8-9,13-14H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyXQMPVWWYJURNSC-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.59
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine

2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine (PubChem CID 166629084) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine
PubChem CID166629084
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine
SMILESCc1cc(NC2CCC([N+](=O)[O-])CC2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C16H22N6O2/c1-10-9-15(18-13-4-6-14(7-5-13)22(23)24)19-16(17-10)21-12(3)8-11(2)20-21/h8-9,13-14H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyXQMPVWWYJURNSC-UHFFFAOYSA-N
XLogP2.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine (CID 166629084) is 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine is Cc1cc(NC2CCC([N+](=O)[O-])CC2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine?
The InChIKey is XQMPVWWYJURNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-10-9-15(18-13-4-6-14(7-5-13)22(23)24)19-16(17-10)21-12(3)8-11(2)20-21/h8-9,13-14H,4-7H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine?
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine has a molecular weight of 330.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(4-nitrocyclohexyl)pyrimidin-4-amine is sourced from PubChem (CID 166629084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).